#------------------------------------------------------------------------------
#$Date: 2025-10-07 15:57:08 +0100 (Tue, 07 Oct 2025) $
#$Revision: 302835 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101237
loop_
_publ_author_name
'Kusz, J.'
'B\"ohm, H.'
_publ_section_title
;
 The low-temperature structure of NbTe~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              649
_journal_page_last               655
_journal_paper_doi               10.1107/S0108768194005161
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Nb Te4'
_chemical_formula_weight         603
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4'
_symmetry_space_group_name_H-M   'P 4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.967(2)
_cell_length_b                   12.967(2)
_cell_length_c                   20.465(5)
_cell_measurement_temperature    100
_diffrn_ambient_temperature      100
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_cod_data_source_file            se0142.cif
_cod_original_formula_sum        'Nb1 Te4'
_cod_database_code               2101237
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nb(A1) .0 .0 .0915(5)
Nb(A2) .0 .0 .2409(5)
Nb(A3) .0 .0 .3978(5)
Nb(A4) .0 .0 .5925(5)
Nb(A5) .0 .0 .7513(5)
Nb(A6) .0 .0 .9022(5)
Nb(B1) .5 .5 .0693(5)
Nb(B2) .5 .5 .2458(5)
Nb(B3) .5 .5 .4091(5)
Nb(B4) .5 .5 .5700(6)
Nb(B5) .5 .5 .7561(5)
Nb(B6) .5 .5 .9110(6)
Nb(C1) .5 .0 .0758(3)
Nb(C2) .5 .0 .2361(2)
Nb(C3) .5 .0 .4288(3)
Nb(C4) .5 .0 .5844(4)
Nb(C5) .5 .0 .7339(3)
Nb(C6) .5 .0 .9241(3)
Te(A1) .0631(3) .1560(3) .0
Te(A2) .1693(3) .0734(3) .1691(2)
Te(A3) .0802(3) .1635(3) .3290(2)
Te(A4) .1557(3) .0626(3) .4996(2)
Te(A5) .0749(3) .1691(3) .6683(2)
Te(A6) .1633(3) .0762(3) .8294(2)
Te(B1) .5684(3) .6670(3) -.0033(3)
Te(B2) .6615(3) .5705(3) .1643(3)
Te(B3) .5791(3) .6670(4) .3319(3)
Te(B4) .6663(3) .5683(3) .4974(3)
Te(B5) .5716(3) .6619(3) .6647(3)
Te(B6) .6666(3) .5818(3) .8321(3)
Te(C11) .5798(3) .1668(4) -.0005(2)
Te(C12) .3349(4) .0751(4) -.0002(2)
Te(C21) .6668(3) .0754(3) .1622(2)
Te(C22) .4271(3) .1668(4) .1629(2)
Te(C31) .5621(3) .1605(3) .3316(2)
Te(C32) .3414(3) .0629(3) .3305(2)
Te(C41) .6654(4) .0765(4) .5
Te(C42) .4203(3) .1653(4) .4999(2)
Te(C51) .5730(3) .1682(3) .6626(2)
Te(C52) .3346(3) .0747(3) .6622(3)
Te(C61) .6589(3) .0610(3) .8300(2)
Te(C62) .4358(3) .1603(4) .8317(2)
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2025-10-07T17:54:34+03:00
;
 Added the '_cell_measurement_temperature', '_diffrn_ambient_temperature' data
 items, changed a duplicate atom label 'Te(C12)' to 'Te(C32)' and explicitly
 specified the space group operations after consulting the original publication.
;